2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-3-methyl-1H-indole

• ChemBase编号: 367876
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)N1CC(N(c2c(OC)cccc2)CC1)(C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C23H27N3O2/c1-16-17-9-5-6-10-18(17)24-21(16)22(27)25-13-14-26(23(2,3)15-25)19-11-7-8-12-20(19)28-4/h5-12,24H,13-15H2,1-4H3
• InChIKey: DBROHJRBGRVAGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-3-methyl-1H-indole
• IUPAC传统名: 2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-3-methyl-1H-indole
• 别名: 2-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-3-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 13.514281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0809054
• LogD (pH = 7.4): 4.0811396
• Log P: 4.081143
• 摩尔折射率: 113.0038 cm^3
• 极化性: 43.728794 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.26
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3